6-[(E)-N-(methanesulfonamido)-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylic acid

C27H30N2O4S — CID 10672321

IUPAC6-[(E)-N-(methanesulfonamido)-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(/C(=N/NS(C)(=O)=O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIInChI=1S/C27H30N2O4S/c1-26(2)12-13-27(3,4)23-16-20(10-11-22(23)26)24(28-29-34(5,32)33)19-8-6-18-15-21(25(30)31)9-7-17(18)14-19/h6-11,14-16,29H,12-13H2,1-5H3,(H,30,31)/b28-24+
InChIKeyAFXUXZQUPCCJSH-ZZIIXHQDSA-N
MW478.61 g/mol
LogP5.19
Rot. Bonds5

About 6-[(E)-N-(methanesulfonamido)-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylic acid

6-[(E)-N-(methanesulfonamido)-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylic acid (PubChem CID 10672321) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is 6-[(E)-N-(methanesulfonamido)-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[(E)-N-(methanesulfonamido)-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylic acid
PubChem CID10672321
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name6-[(E)-N-(methanesulfonamido)-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(/C(=N/NS(C)(=O)=O)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIInChI=1S/C27H30N2O4S/c1-26(2)12-13-27(3,4)23-16-20(10-11-22(23)26)24(28-29-34(5,32)33)19-8-6-18-15-21(25(30)31)9-7-17(18)14-19/h6-11,14-16,29H,12-13H2,1-5H3,(H,30,31)/b28-24+
InChIKeyAFXUXZQUPCCJSH-ZZIIXHQDSA-N
XLogP5.19
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-N-(methanesulfonamido)-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[(E)-N-(methanesulfonamido)-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylic acid (CID 10672321) is 6-[(E)-N-(methanesulfonamido)-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[(E)-N-(methanesulfonamido)-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[(E)-N-(methanesulfonamido)-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylic acid is CC1(C)CCC(C)(C)c2cc(/C(=N/NS(C)(=O)=O)c3ccc4cc(C(=O)O)ccc4c3)ccc21.
What is the InChIKey of 6-[(E)-N-(methanesulfonamido)-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylic acid?
The InChIKey is AFXUXZQUPCCJSH-ZZIIXHQDSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-26(2)12-13-27(3,4)23-16-20(10-11-22(23)26)24(28-29-34(5,32)33)19-8-6-18-15-21(25(30)31)9-7-17(18)14-19/h6-11,14-16,29H,12-13H2,1-5H3,(H,30,31)/b28-24+.
What are the key properties of 6-[(E)-N-(methanesulfonamido)-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylic acid?
6-[(E)-N-(methanesulfonamido)-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylic acid has a molecular weight of 478.61 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-N-(methanesulfonamido)-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 10672321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).